mp-29946-2/IO2F/harm

Equation of state

../../_images/fig_bm5437.png

(a) Equation of state

Harmonic properties

../../_images/fig_bandos_pr11044.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos14969.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo11044.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc210768.png

(a) Force constants w.r.t atomic distance

Summary

../../_images/fig_times18863.png

(a) Computation time